8-[(4-methoxy-3-nitro-phenyl)methylsulfanyl]-1,3,7-trimethyl-purine-2,6-dione

Systemtic Name: 8-[(4-methoxy-3-nitro-phenyl)methylsulfanyl]-1,3,7-trimethyl-purine-2,6-dione Openeye Name: 8-[(4-methoxy-3-nitro-phenyl)methylsulfanyl]-1,3,7-trimethyl-purine-2,6-dione CAS Name: 8-[(4-methoxy-3-nitrophenyl)methylthio]-1,3,7-trimethylpurine-2,6-dione IUPAC Name: 8-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione Traditional Name: 8-[(4-methoxy-3-nitro-benzyl)thio]-1,3,7-trimethyl-xanthine Formula: C16H17N5O5S MolecularWeight: 391.40168

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1SCC3=CC(=C(C=C3)OC)[N+](=O)[O-])N(C(=O)N(C2=O)C)C

Isomeric SMILES

CN1C2=C(N=C1SCC3=CC(=C(C=C3)OC)[N+](=O)[O-])N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C16H17N5O5S/c1-18-12-13(19(2)16(23)20(3)14(12)22)17-15(18)27-8-9-5-6-11(26-4)10(7-9)21(24)25/h5-7H,8H2,1-4H3